#------------------------------------------------------------------------------ #$Date: 2018-03-10 10:10:51 +0200 (Sat, 10 Mar 2018) $ #$Revision: 206887 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/24/2242414.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2242414 _cell_angle_alpha 90.000 _cell_angle_beta 101.590 _cell_angle_gamma 90.000 _cell_length_a 16.0223 _cell_length_b 8.5334 _cell_length_c 16.2881 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file hb77182sup3.hkl _cod_data_source_block 2 _shelx_title ' p_a.res in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 584.18 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 740.37 409.93 7.06 o 4 0 0 870.79 565.49 15.17 o 6 0 0 20997.48 21837.81 285.34 o 8 0 0 54032.48 49445.53 492.95 o 10 0 0 1539.59 1398.34 23.60 o 12 0 0 23344.10 24084.85 247.50 o 14 0 0 132.99 140.75 12.49 o 16 0 0 7623.79 7821.07 127.25 o 18 0 0 257.75 302.88 36.32 o 0 1 0 73.97 91.87 3.71 o 1 1 0 1368.32 1527.10 10.83 o 2 1 0 7692.28 5727.18 42.27 o 3 1 0 2279.28 2936.33 21.70 o 4 1 0 13628.92 13967.33 102.23 o 5 1 0 687.64 833.43 8.93 o 6 1 0 46458.99 43234.91 313.19 o 7 1 0 1111.38 1228.56 13.41 o 8 1 0 8911.49 9738.06 74.85 o 9 1 0 5835.54 5795.48 48.99 o 10 1 0 22852.67 22948.32 160.99 o 11 1 0 2030.20 2113.26 21.53 o 12 1 0 2019.56 2018.13 21.64 o 13 1 0 20.13 17.01 6.28 o 14 1 0 12344.68 12311.47 92.96 o 15 1 0 51.29 52.11 8.54 o 16 1 0 1095.10 1181.91 22.15 o 17 1 0 77.12 59.11 10.39 o 18 1 0 1164.22 1185.61 28.37 o 19 1 0 374.38 319.78 22.27 o 0 2 0 71778.59 69076.38 690.08 o 1 2 0 61834.11 65552.91 438.47 o 2 2 0 1435.60 1592.09 11.19 o 3 2 0 709.02 843.37 7.31 o 4 2 0 6753.68 6247.61 43.68 o 5 2 0 5428.76 5928.86 43.33 o 6 2 0 3631.22 4099.11 31.70 o 7 2 0 1742.60 2114.89 19.02 o 8 2 0 39705.21 37463.18 265.40 o 9 2 0 2549.87 2483.71 24.60 o 10 2 0 1551.97 1447.56 17.86 o 11 2 0 942.73 908.51 15.21 o 12 2 0 5304.80 5419.42 44.82 o 13 2 0 4253.52 4437.55 40.32 o 14 2 0 74.55 84.50 7.92 o 15 2 0 528.91 484.16 14.76 o 16 2 0 5978.71 6155.58 62.01 o 17 2 0 36.30 28.13 12.31 o 18 2 0 577.72 531.16 24.20 o 19 2 0 1.95 13.93 16.91 o 0 3 0 792.01 735.08 11.83 o 1 3 0 717.30 888.65 8.37 o 2 3 0 55464.91 52997.50 353.91 o 3 3 0 23339.93 22894.40 142.53 o 4 3 0 408.09 340.79 5.60 o 5 3 0 6109.11 6148.95 41.77 o 6 3 0 67073.95 63087.89 409.06 o 7 3 0 5202.31 5137.23 40.57 o 8 3 0 4885.76 4960.19 39.06 o 9 3 0 11859.29 12286.26 88.97 o 10 3 0 1073.38 1033.01 15.39 o 11 3 0 150.89 159.12 7.93 o 12 3 0 1056.20 1099.75 18.08 o 13 3 0 582.32 601.55 16.05 o 14 3 0 15161.12 15575.26 119.99 o 15 3 0 395.54 383.53 13.54 o 16 3 0 32.50 17.81 12.84 o 17 3 0 399.13 421.36 21.96 o 18 3 0 122.57 116.56 18.23 o 0 4 0 11702.11 9733.15 114.19 o 1 4 0 5653.16 6026.43 46.39 o 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0 12972.02 12022.50 142.58 o 1 6 0 20.20 9.33 5.53 o 2 6 0 166.46 164.72 7.15 o 3 6 0 946.29 914.98 13.32 o 4 6 0 5148.43 5242.48 39.50 o 5 6 0 5031.41 5163.73 39.15 o 6 6 0 7413.20 7657.52 54.37 o 7 6 0 9668.86 9780.74 70.29 o 8 6 0 16615.90 16247.93 113.14 o 9 6 0 367.03 389.38 10.71 o 10 6 0 5.72 14.87 6.84 o 11 6 0 3.79 -3.85 7.70 o 12 6 0 38.58 31.39 8.87 o 13 6 0 29.66 32.98 9.71 o 14 6 0 56.25 30.58 13.46 o 15 6 0 840.70 790.33 29.92 o 0 7 0 244.85 260.20 14.14 o 1 7 0 4586.12 4695.96 48.69 o 2 7 0 11307.43 11260.76 95.81 o 3 7 0 7877.95 7944.53 67.65 o 4 7 0 2.07 15.12 4.83 o 5 7 0 22.24 21.08 5.36 o 6 7 0 5617.51 5470.27 45.03 o 7 7 0 838.38 879.93 14.35 o 8 7 0 1038.20 1048.20 17.97 o 9 7 0 553.20 532.96 16.67 o 10 7 0 1647.14 1577.94 26.83 o 11 7 0 46.36 45.01 9.45 o 12 7 0 716.12 732.65 27.55 o 13 7 0 8.33 -1.66 14.05 o 14 7 0 4101.01 4133.75 91.59 o 0 8 0 14628.04 14291.59 203.38 o 1 8 0 73.31 67.20 9.39 o 2 8 0 1658.77 1711.48 23.02 o 3 8 0 264.42 251.06 9.86 o 4 8 0 294.70 261.97 11.19 o 5 8 0 4872.89 4819.12 43.40 o 6 8 0 989.65 971.34 17.70 o 7 8 0 5459.29 5569.07 57.08 o 8 8 0 3910.21 4035.01 48.25 o 9 8 0 142.15 125.84 10.45 o 10 8 0 25.26 48.66 10.83 o 11 8 0 807.25 735.48 28.31 o 12 8 0 1025.02 1043.79 36.78 o 0 9 0 141.13 148.09 23.83 o 1 9 0 3078.87 3048.69 42.44 o 2 9 0 224.16 237.90 11.90 o 3 9 0 598.77 605.55 20.52 o 4 9 0 1302.37 1312.58 29.49 o 5 9 0 20.08 43.37 11.50 o 6 9 0 2424.74 2476.70 33.51 o 7 9 0 473.78 466.09 23.04 o 8 9 0 10.29 19.07 13.76 o 9 9 0 13.97 22.95 17.69 o 10 9 0 1204.16 1252.10 42.13 o 0 10 0 8353.88 9531.30 337.98 o 1 10 0 341.59 402.79 59.88 o 2 10 0 82.92 193.93 41.29 o 3 10 0 117.27 124.90 37.86 o 4 10 0 7.99 27.54 21.64 o 5 10 0 286.94 279.37 26.32 o 6 10 0 1851.79 1834.29 104.22 o -19 0 1 56.33 83.81 28.48 o -17 0 1 6156.48 6162.46 97.76 o -15 0 1 10136.00 9872.41 130.65 o -13 0 1 17671.95 17558.76 238.96 o -11 0 1 43.83 44.70 7.44 o -9 0 1 4881.96 5969.54 70.50 o -7 0 1 690.04 906.07 16.02 o -5 0 1 204516.58 235040.23 2334.69 o -3 0 1 67141.44 75616.90 716.99 o 3 0 1 50672.09 47629.30 639.21 o 5 0 1 115.17 61.05 4.69 o 7 0 1 656.94 581.66 14.60 o 9 0 1 375.75 484.04 14.21 o 11 0 1 10198.76 10048.18 108.90 o 13 0 1 15166.50 15576.39 165.22 o 15 0 1 1947.12 2068.75 36.29 o 17 0 1 1492.88 1475.19 81.65 o 19 0 1 6784.83 6531.22 150.21 o -19 1 1 2093.09 2173.39 85.86 o -18 1 1 610.07 621.98 23.75 o -17 1 1 24.54 25.16 10.02 o -16 1 1 133.35 135.19 10.26 o -15 1 1 1745.24 1801.03 23.47 o -14 1 1 83.58 84.91 7.50 o -13 1 1 2392.76 2554.65 25.46 o -12 1 1 4668.95 4823.51 40.42 o -11 1 1 57919.47 57884.26 420.56 o -10 1 1 1156.08 1299.79 16.97 o -9 1 1 4883.03 5116.84 45.24 o -8 1 1 1452.59 1502.22 15.27 o -7 1 1 1162.33 760.80 9.59 o -6 1 1 14212.48 14642.12 102.58 o -5 1 1 10384.17 10612.16 74.58 o -4 1 1 9334.24 8635.59 60.72 o -3 1 1 75722.65 76915.59 515.43 o -2 1 1 3747.60 3162.83 24.04 o -1 1 1 15354.27 15723.64 102.91 o 0 1 1 1923.24 2347.71 15.83 o 1 1 1 44446.67 45524.55 297.37 o 2 1 1 21047.78 19943.68 174.67 o 3 1 1 468.65 570.26 6.48 o 4 1 1 996.41 973.16 10.14 o 5 1 1 80416.40 79768.33 596.33 o 6 1 1 13703.60 13639.84 104.48 o 7 1 1 118.27 154.67 4.84 o 8 1 1 1729.89 1851.21 19.06 o 9 1 1 80223.44 79792.70 576.00 o 10 1 1 2052.46 2167.03 21.34 o 11 1 1 371.97 366.46 9.71 o 12 1 1 389.53 368.09 10.84 o 13 1 1 3570.15 3606.46 33.17 o 14 1 1 487.72 456.91 14.30 o 15 1 1 778.93 845.23 18.35 o 16 1 1 665.40 670.72 17.95 o 17 1 1 5829.46 6144.86 60.03 o 18 1 1 7.21 14.53 11.67 o 19 1 1 1241.88 1272.54 36.58 o -19 2 1 42.46 4.09 17.45 o -18 2 1 350.31 336.95 17.00 o -17 2 1 1286.77 1339.56 32.03 o -16 2 1 2598.98 2519.44 33.84 o -15 2 1 4940.11 5132.49 48.85 o -14 2 1 870.23 846.33 17.23 o -13 2 1 12690.01 12650.83 97.21 o -12 2 1 797.78 786.60 15.53 o -11 2 1 410.32 433.19 12.46 o -10 2 1 5181.03 5759.47 47.07 o -9 2 1 43.82 38.60 4.95 o -8 2 1 14915.21 15611.90 113.48 o -7 2 1 2689.44 2390.64 20.79 o -6 2 1 601.38 749.86 9.08 o -5 2 1 81901.87 81473.29 532.07 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12.11 9.59 o -13 5 1 5026.18 5051.78 47.55 o -12 5 1 1575.99 1598.09 20.91 o -11 5 1 3646.38 3518.40 34.53 o -10 5 1 91.10 88.70 7.00 o -9 5 1 628.02 626.80 13.26 o -8 5 1 0.54 10.15 4.97 o -7 5 1 30375.73 30306.26 195.07 o -6 5 1 1316.77 1266.92 12.89 o -5 5 1 728.16 742.90 9.63 o -4 5 1 1115.24 1129.08 11.83 o -3 5 1 24000.02 22757.92 162.24 o -2 5 1 190.50 188.32 5.70 o -1 5 1 15944.09 16101.52 132.17 o 0 5 1 912.04 839.04 13.22 o 1 5 1 7261.24 6779.44 60.50 o 2 5 1 4700.76 4606.14 35.24 o 3 5 1 2977.67 3157.58 23.31 o 4 5 1 2619.92 2709.37 21.49 o 5 5 1 8722.37 8498.40 58.88 o 6 5 1 2083.90 2078.28 18.97 o 7 5 1 2.74 9.14 4.27 o 8 5 1 3216.32 3190.95 28.01 o 9 5 1 3976.23 3732.29 30.84 o 10 5 1 24.81 19.86 6.02 o 11 5 1 438.94 435.16 11.67 o 12 5 1 1471.61 1367.01 19.52 o 13 5 1 94.02 119.76 10.26 o 14 5 1 61.76 45.92 10.74 o 15 5 1 4597.18 4528.83 55.71 o 16 5 1 255.91 255.84 18.27 o -16 6 1 260.28 219.85 21.03 o -15 6 1 223.17 198.20 18.29 o -14 6 1 762.01 778.04 27.09 o -13 6 1 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